1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

C20H32Cl2N2O4S — CID 22839032

IUPAC1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCC(=O)N(C)[C@@H]1CCCC[C@H]1N1CCCC1.CS(=O)(=O)O.Clc1ccccc1Cl
InChIInChI=1S/C13H24N2O.C6H4Cl2.CH4O3S/c1-11(16)14(2)12-7-3-4-8-13(12)15-9-5-6-10-15;7-5-3-1-2-4-6(5)8;1-5(2,3)4/h12-13H,3-10H2,1-2H3;1-4H;1H3,(H,2,3,4)/t12-,13-;;/m1../s1
InChIKeyGZLHPIASAQBIRD-SNFSYSBXSA-N
MW467.46 g/mol
LogP4.37
Rot. Bonds2

About 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide (PubChem CID 22839032) has the molecular formula C20H32Cl2N2O4S and a molecular weight of 467.46 g/mol. Its IUPAC name is 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound Name1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
PubChem CID22839032
Molecular FormulaC20H32Cl2N2O4S
Molecular Weight467.46 g/mol
Exact Mass466.15
IUPAC Name1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCC(=O)N(C)[C@@H]1CCCC[C@H]1N1CCCC1.CS(=O)(=O)O.Clc1ccccc1Cl
InChIInChI=1S/C13H24N2O.C6H4Cl2.CH4O3S/c1-11(16)14(2)12-7-3-4-8-13(12)15-9-5-6-10-15;7-5-3-1-2-4-6(5)8;1-5(2,3)4/h12-13H,3-10H2,1-2H3;1-4H;1H3,(H,2,3,4)/t12-,13-;;/m1../s1
InChIKeyGZLHPIASAQBIRD-SNFSYSBXSA-N
XLogP4.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The IUPAC name of 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide (CID 22839032) is 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The canonical SMILES for 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide is CC(=O)N(C)[C@@H]1CCCC[C@H]1N1CCCC1.CS(=O)(=O)O.Clc1ccccc1Cl.
What is the InChIKey of 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The InChIKey is GZLHPIASAQBIRD-SNFSYSBXSA-N. The full InChI is InChI=1S/C13H24N2O.C6H4Cl2.CH4O3S/c1-11(16)14(2)12-7-3-4-8-13(12)15-9-5-6-10-15;7-5-3-1-2-4-6(5)8;1-5(2,3)4/h12-13H,3-10H2,1-2H3;1-4H;1H3,(H,2,3,4)/t12-,13-;;/m1../s1.
What are the key properties of 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide has a molecular weight of 467.46 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorobenzene;methanesulfonic acid;N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 22839032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).